[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1R)-1-(ethylcarbamoyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate

C38H62N2O7 — CID 58469372

IUPAC[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1R)-1-(ethylcarbamoyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate
SMILESCCNC(=O)O[C@H](C(C)C)C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)C(OC(=O)N5CCOCC5)CC[C@@]45C[C@@]35CC[C@]21C
InChIInChI=1S/C38H62N2O7/c1-9-39-32(42)47-29(22(2)3)24-20-23(4)28-30(45-24)31(41)36(8)26-11-10-25-34(5,6)27(46-33(43)40-16-18-44-19-17-40)12-13-37(25)21-38(26,37)15-14-35(28,36)7/h22-31,41H,9-21H2,1-8H3,(H,39,42)/t23-,24?,25+,26?,27?,28+,29-,30?,31+,35-,36-,37-,38+/m1/s1
InChIKeyIVBFZCPXBQOZFS-KBULCPNHSA-N
MW658.92 g/mol
LogP6.41
Rot. Bonds5

About [(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1R)-1-(ethylcarbamoyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate

[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1R)-1-(ethylcarbamoyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate (PubChem CID 58469372) has the molecular formula C38H62N2O7 and a molecular weight of 658.92 g/mol. Its IUPAC name is [(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1R)-1-(ethylcarbamoyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1R)-1-(ethylcarbamoyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate
PubChem CID58469372
Molecular FormulaC38H62N2O7
Molecular Weight658.92 g/mol
Exact Mass658.46
IUPAC Name[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1R)-1-(ethylcarbamoyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate
SMILESCCNC(=O)O[C@H](C(C)C)C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)C(OC(=O)N5CCOCC5)CC[C@@]45C[C@@]35CC[C@]21C
InChIInChI=1S/C38H62N2O7/c1-9-39-32(42)47-29(22(2)3)24-20-23(4)28-30(45-24)31(41)36(8)26-11-10-25-34(5,6)27(46-33(43)40-16-18-44-19-17-40)12-13-37(25)21-38(26,37)15-14-35(28,36)7/h22-31,41H,9-21H2,1-8H3,(H,39,42)/t23-,24?,25+,26?,27?,28+,29-,30?,31+,35-,36-,37-,38+/m1/s1
InChIKeyIVBFZCPXBQOZFS-KBULCPNHSA-N
XLogP6.41
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.92
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1R)-1-(ethylcarbamoyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1R)-1-(ethylcarbamoyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate?
The IUPAC name of [(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1R)-1-(ethylcarbamoyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate (CID 58469372) is [(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1R)-1-(ethylcarbamoyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate.
What is the SMILES notation for [(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1R)-1-(ethylcarbamoyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate?
The canonical SMILES for [(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1R)-1-(ethylcarbamoyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate is CCNC(=O)O[C@H](C(C)C)C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)C(OC(=O)N5CCOCC5)CC[C@@]45C[C@@]35CC[C@]21C.
What is the InChIKey of [(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1R)-1-(ethylcarbamoyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate?
The InChIKey is IVBFZCPXBQOZFS-KBULCPNHSA-N. The full InChI is InChI=1S/C38H62N2O7/c1-9-39-32(42)47-29(22(2)3)24-20-23(4)28-30(45-24)31(41)36(8)26-11-10-25-34(5,6)27(46-33(43)40-16-18-44-19-17-40)12-13-37(25)21-38(26,37)15-14-35(28,36)7/h22-31,41H,9-21H2,1-8H3,(H,39,42)/t23-,24?,25+,26?,27?,28+,29-,30?,31+,35-,36-,37-,38+/m1/s1.
What are the key properties of [(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1R)-1-(ethylcarbamoyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate?
[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1R)-1-(ethylcarbamoyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate has a molecular weight of 658.92 g/mol, XLogP of 6.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1R)-1-(ethylcarbamoyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate is sourced from PubChem (CID 58469372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).